Dear Zongyi Wang - this below from Edward Linscott:
To resolve this issue, decrease the total number of nodes allocated to
this job; 128 is excessive. (We plan to make the workflow deal more
intelligently with cases such as these -- see e.g.
https://github.com/epfl-theos/koopmans/issues/196)
You mighy want to ask any further questions about the koopmans code to
the dedicated mailing list https://groups.google.com/g/koopmans-users -
but of course it's welcome also here.
nicola
On 23/03/2024 08:29, wangzongyi via users wrote:
Dear all
Thank you for your help last time. I am trying to use Koopmans package
in QE7.2, however, I meet an error which I don't know how to deal with.
The program shows error:
Error in routine fft_type_set (6):
there are processes with no planes. Use pencil decomposition (-pd .true.)
However, I don't konw where should I put this -pd .true. command.
My input file reads:
{
"workflow": {
"functional": "ki",
"base_functional": "lda",
"method": "dscf",
"mp_correction": false,
"init_orbitals": "mlwfs",
"alpha_guess": 0.077,
"orbital_groups": [0, 0, 0, 0, 1, 1, 1, 1],
"pseudo_library": "pseudo_dojo_standard",
"from_scratch": true
},
"atoms": {
"cell_parameters": {
"periodic": true,
"ibrav": 2,
"celldms": {"1": 10.2622}
},
"atomic_positions": {
"units": "crystal",
"positions": [["Si", 0.00, 0.00, 0.00],
["Si", 0.25, 0.25, 0.25]]
}
},
"kpoints": {
"grid": [2, 2, 2],
"offset": [0, 0, 0],
"path": "LGXKG"
},
"calculator_parameters": {
"ecutwfc": 20.0,
"pw": {
"system": {
"nbnd": 20
}
},
"w90": {
"bands_plot": true,
"projections": [[{"fsite": [ 0.25, 0.25, 0.25 ], "ang_mtm":
"sp3"}],
[{"fsite": [ 0.25, 0.25, 0.25 ], "ang_mtm":
"sp3"}]],
"dis_froz_max": 10.6,
"dis_win_max": 16.9
},
"ui": {
"smooth_int_factor": 4
}
},
"plotting": {
"Emin": -15,
"Emax": 10,
"degauss": 0.2
}
}
and the file I sbatch my command is:
#!/bin/bash
#SBATCH -p amd_512
#SBATCH -N 1
#SBATCH -n 128
source /public3/soft/modules/module.sh
module purge
module load anaconda/2023.07-2-hxl
source activate koopmans-env
source ~/venvs/koopmans/bin/activate
module load hdf5/1.10.4-parallel-icc18 libxc/4.3.4-icc18-lcc
export PATH=/public3/home/scg9084/wzy/qe-7.2/install-ls/bin:$PATH
export PATH=/public3/home/scg9084/wzy/qe-7.2-new/qe-install/bin:$PATH
#export
LD_LIBRARY_PATH=/public3/home/scg9084/wzy/wzy/qe-7.2/libxc-6.2.2/install/lib:$LD_LIBRARY_PATH
export PARA_PREFIX="srun"
export PARA_POSTFIX="-n 128"
koopmans si.json
Where should I add -pd .true.? Or am I supposed to change other places?
Could you please help me? Thank you very much!
Zongyi Wang
_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
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--
----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, SNSF
Head, Laboratory for Materials Simulations, Paul Scherrer Institut
Contact info and websites at http://theossrv1.epfl.ch/Main/Contact
_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
